GENERAL INFO

Title: /138 138_TMA_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477001
Program: Gaussian 16 ES64L-G16RevC.01
Author: Funes, Ignacio
Formula: C18H35BN3O2
Calculation type: Geometry optimization Minimum
Method(s): UwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1045.39361250 Eh

Spin

S^2

S**2 before annihilation = 0.7538

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2021 -0.1249 -2.7410 2.7513

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9108 -143.3302 -173.5717 -2.4509 -5.0851 -0.3992

JOB |

Energies

Energy Value Units
SCF Done: -1045.39361250 Eh
Zero-point correction 0.521846 Eh
Thermal correction to Energy 0.549324 Eh
Thermal correction to Enthalpy 0.550268 Eh
Thermal correction to Gibbs Free Energy 0.465904 Eh
Sum of electronic and zero-point Energies -1044.871766 Eh
Sum of electronic and thermal Energies -1044.844288 Eh
Sum of electronic and thermal Enthalpies -1044.843344 Eh
Sum of electronic and thermal Free Energies -1044.927708 Eh

Spin

S^2

S**2 before annihilation = 0.7538

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2021 -0.1249 -2.7410 2.7513

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9108 -143.3302 -173.5717 -2.4509 -5.0851 -0.3992

JOB |

Energies

Energy Value Units
SCF Done: -1046.52691742 Eh

Energy Value Units
HF -1046.5269174 Eh

Spin

S^2

S**2 before annihilation = 0.7547

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2395 -0.0035 -2.7716 2.7819

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4358 -144.3274 -173.7905 -2.3424 -4.7331 -0.8055

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